3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-2.0766 1.4301 0.0109 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2064 2.0147 0.6162 S 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 0.2588 -0.3777 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 1.4629 -1.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5690 2.5462 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 -1.4580 -1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 0.0847 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2694 -1.0247 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2506 0.2554 -1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7435 -2.1357 0.7849 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9081 -0.0343 0.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3888 1.1388 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 2.3083 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 0.0675 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -1.2657 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1406 -3.3867 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 0.0636 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 -2.3258 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7527 -0.0802 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 0.9773 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0731 0.2235 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1470 3.2338 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4798 2.4659 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 0.9241 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9179 -0.8368 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 0.1870 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -1.9165 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -3.2695 -0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4314 -3.6930 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 -4.1358 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0884 -0.3529 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 -0.5544 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1935 1.0827 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1594 -3.0569 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -2.4638 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 -2.4820 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
6 15 2 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-dimethoxyphosphorylsulfanylethylsulfonyl)-N-methylpropanamide
4.2 InChl
InChI=1S/C8H18NO6PS2/c1-7(8(10)9-2)18(12,13)6-5-17-16(11,14-3)15-4/h7H,5-6H2,1-4H3,(H,9,10)
4.3 InChlKey
KOLMGNAVOCHIPY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(=O)NC)S(=O)(=O)CCSP(=O)(OC)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
